Structure of PDB 3c5e Chain A Binding Site BS02

Receptor Information
>3c5e Chain A (length=536) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QWGHQEVPAKFNFASDVLDHWADMEKAGKRPPSPALWWVNGKGKELMWNF
RELSENSQQAANVLSGACGLQRGDRVAVVLPRVPEWWLVILGCIRAGLIF
MPGTIQMKSTDILYRLQMSKAKAIVAGDEVIQEVDTVASECPSLRIKLLV
SEKSCDGWLNFKKLLNEASTTHHCVETGSQEASAIYFTSGTSGLPKMAEH
SYSSLGLKAKMDAGWTGLQASDIMWTISDTGWILNILCSLMEPWALGACT
FVHLLPKFDPLVILKTLSSYPIKSMMGAPIVYRMLLQQDLSSYKFPHLQN
CVTVGESLLPETLENWRAQTGLDIRESYGQTETGLTCMVSKTMKIKPGYM
GTAASCYDVQIIDDKGNVLPPGTEGDIGIRVKPIRPIGIFSGYVDNPDKT
AANIRGDFWLLGDRGIKDEDGYFQFMGRADDIINSSGYRIGPSEVENALM
EHPAVVETAVISSPDPVRGEVVKAFVVLASQFLSHDPEQLTKELQQHVKS
VTAPYKYPRKIEFVLNLPKTVTGKIQRAKLRDKEWK
Ligand information
Ligand IDATP
InChIInChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyZKHQWZAMYRWXGA-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(=O)O[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
FormulaC10 H16 N5 O13 P3
NameADENOSINE-5'-TRIPHOSPHATE
ChEMBLCHEMBL14249
DrugBankDB00171
ZINCZINC000004261765
PDB chain3c5e Chain A Residue 801 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB3c5e Structural snapshots for the conformation-dependent catalysis by human medium-chain acyl-coenzyme A synthetase ACSM2A.
Resolution1.6 Å
Binding residue
(original residue number in PDB)		T221 S222 G223 T224 S225 G338 E339 S340 G362 Q363 T364 D446 F458 R461 K557
Binding residue
(residue number reindexed from 1)		T188 S189 G190 T191 S192 G305 E306 S307 G329 Q330 T331 D413 F425 R428 K524
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) T221 T364 E365 N467 R472 K557
Catalytic site (residue number reindexed from 1) T188 T331 E332 N434 R439 K524
Enzyme Commision number 6.2.1.2: medium-chain acyl-CoA ligase.
6.2.1.25: benzoate--CoA ligase.
Gene Ontology
Molecular Function
GO:0004321 fatty-acyl-CoA synthase activity
GO:0005524 ATP binding
GO:0015645 fatty acid ligase activity
GO:0016874 ligase activity
GO:0018858 benzoate-CoA ligase activity
GO:0031956 medium-chain fatty acid-CoA ligase activity
GO:0046872 metal ion binding
GO:0102391 decanoate-CoA ligase activity
Biological Process
GO:0006631 fatty acid metabolic process
GO:0006633 fatty acid biosynthetic process
GO:0006637 acyl-CoA metabolic process
GO:0036112 medium-chain fatty-acyl-CoA metabolic process
GO:0042593 glucose homeostasis
GO:0070328 triglyceride homeostasis
Cellular Component
GO:0005739 mitochondrion
GO:0005759 mitochondrial matrix

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3c5e, PDBe:3c5e, PDBj:3c5e
PDBsum3c5e
PubMed19345228
UniProtQ08AH3|ACS2A_HUMAN Acyl-coenzyme A synthetase ACSM2A, mitochondrial (Gene Name=ACSM2A)

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